3,4-dihydroxy-4-octadecyloxolan-2-one

C22H42O4 — CID 67743834

IUPAC3,4-dihydroxy-4-octadecyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCC1(O)COC(=O)C1O
InChIInChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-26-21(24)20(22)23/h20,23,25H,2-19H2,1H3
InChIKeyPOPIFJWGQBCADI-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.29
Rot. Bonds17

About 3,4-dihydroxy-4-octadecyloxolan-2-one

3,4-dihydroxy-4-octadecyloxolan-2-one (PubChem CID 67743834) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 3,4-dihydroxy-4-octadecyloxolan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-octadecyloxolan-2-one
PubChem CID67743834
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name3,4-dihydroxy-4-octadecyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCC1(O)COC(=O)C1O
InChIInChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-26-21(24)20(22)23/h20,23,25H,2-19H2,1H3
InChIKeyPOPIFJWGQBCADI-UHFFFAOYSA-N
XLogP5.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-octadecyloxolan-2-one?
The IUPAC name of 3,4-dihydroxy-4-octadecyloxolan-2-one (CID 67743834) is 3,4-dihydroxy-4-octadecyloxolan-2-one.
What is the SMILES notation for 3,4-dihydroxy-4-octadecyloxolan-2-one?
The canonical SMILES for 3,4-dihydroxy-4-octadecyloxolan-2-one is CCCCCCCCCCCCCCCCCCC1(O)COC(=O)C1O.
What is the InChIKey of 3,4-dihydroxy-4-octadecyloxolan-2-one?
The InChIKey is POPIFJWGQBCADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-26-21(24)20(22)23/h20,23,25H,2-19H2,1H3.
What are the key properties of 3,4-dihydroxy-4-octadecyloxolan-2-one?
3,4-dihydroxy-4-octadecyloxolan-2-one has a molecular weight of 370.57 g/mol, XLogP of 5.29, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-octadecyloxolan-2-one is sourced from PubChem (CID 67743834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).